2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H29ClO6 — CID 78002342

IUPAC2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2cc(Cc3ccc(C4CCC4)cc3)c(Cl)c3c2CCO3)C(O)C(O)C1O
InChIInChI=1S/C25H29ClO6/c26-20-16(10-13-4-6-15(7-5-13)14-2-1-3-14)11-18(17-8-9-31-24(17)20)25-23(30)22(29)21(28)19(12-27)32-25/h4-7,11,14,19,21-23,25,27-30H,1-3,8-10,12H2
InChIKeyNCQNAPQFYUZXBD-UHFFFAOYSA-N
MW460.95 g/mol
LogP2.65
Rot. Bonds5

About 2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78002342) has the molecular formula C25H29ClO6 and a molecular weight of 460.95 g/mol. Its IUPAC name is 2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID78002342
Molecular FormulaC25H29ClO6
Molecular Weight460.95 g/mol
Exact Mass460.17
IUPAC Name2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2cc(Cc3ccc(C4CCC4)cc3)c(Cl)c3c2CCO3)C(O)C(O)C1O
InChIInChI=1S/C25H29ClO6/c26-20-16(10-13-4-6-15(7-5-13)14-2-1-3-14)11-18(17-8-9-31-24(17)20)25-23(30)22(29)21(28)19(12-27)32-25/h4-7,11,14,19,21-23,25,27-30H,1-3,8-10,12H2
InChIKeyNCQNAPQFYUZXBD-UHFFFAOYSA-N
XLogP2.65
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076971
2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002423
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076929
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(2-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076864
2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002325
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076953
2-[4-[[7-chloro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]acetonitrile
CID 78002426
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078373
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxycyclopropyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171068562
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076863
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71110878
2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002433

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78002342) is 2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(c2cc(Cc3ccc(C4CCC4)cc3)c(Cl)c3c2CCO3)C(O)C(O)C1O.
What is the InChIKey of 2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NCQNAPQFYUZXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClO6/c26-20-16(10-13-4-6-15(7-5-13)14-2-1-3-14)11-18(17-8-9-31-24(17)20)25-23(30)22(29)21(28)19(12-27)32-25/h4-7,11,14,19,21-23,25,27-30H,1-3,8-10,12H2.
What are the key properties of 2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 460.95 g/mol, XLogP of 2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-6-[(4-cyclobutylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78002342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).